============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 -9.990 2.171 -2.368 -99.200 -91.000 PHE 22 1.000 -4.138 3.766 4.127 -99.200 -91.000 HIS 23 0.900 -11.237 0.747 6.790 -99.200 -91.000 HIS 25 0.900 -7.396 6.821 -4.479 -99.200 -91.000 HIS 27 0.900 -8.163 7.628 5.490 -99.200 -91.000 HIS 31 0.900 0.457 4.625 3.135 -99.200 -91.000 HIS 35 0.900 5.372 3.724 0.853 -99.200 -91.000 TYR 38 0.840 12.993 17.956 -1.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA9 GLY 1 HA2 -0.00 -0.13 0.21 -0.51 4.01 3.58 2ytdA9 GLY 1 HA3 -0.00 0.00 0.18 -0.51 4.01 3.68 2ytdA9 SER 2 H -0.00 0.08 0.02 -0.55 8.46 8.01 2ytdA9 SER 2 HA -0.00 0.27 0.87 -0.75 4.49 4.88 2ytdA9 SER 2 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.90 2ytdA9 SER 2 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 2ytdA9 SER 3 H -0.00 0.15 -0.29 -0.55 8.46 7.77 2ytdA9 SER 3 HA -0.00 -0.01 0.21 -0.75 4.49 3.93 2ytdA9 SER 3 HB2 -0.00 0.11 -0.13 -0.04 3.95 3.89 2ytdA9 SER 3 HB3 -0.00 0.02 0.15 -0.04 3.93 4.07 2ytdA9 GLY 4 H -0.00 -0.15 -0.49 -0.55 8.43 7.25 2ytdA9 GLY 4 HA2 -0.00 0.18 0.50 -0.51 4.01 4.18 2ytdA9 GLY 4 HA3 -0.00 -0.07 0.30 -0.51 4.01 3.73 2ytdA9 SER 5 H -0.00 0.13 0.04 -0.55 8.46 8.08 2ytdA9 SER 5 HA -0.00 0.03 0.47 -0.75 4.49 4.23 2ytdA9 SER 5 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 2ytdA9 SER 5 HB3 -0.00 0.15 -0.15 -0.04 3.93 3.89 2ytdA9 SER 6 H -0.00 0.10 0.06 -0.55 8.46 8.08 2ytdA9 SER 6 HA -0.00 -0.01 0.32 -0.75 4.49 4.04 2ytdA9 SER 6 HB2 -0.00 0.10 -0.02 -0.04 3.95 3.99 2ytdA9 SER 6 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.87 2ytdA9 GLY 7 H -0.00 0.03 0.06 -0.55 8.43 7.96 2ytdA9 GLY 7 HA2 -0.00 0.23 0.68 -0.51 4.01 4.41 2ytdA9 GLY 7 HA3 -0.00 -0.08 0.38 -0.51 4.01 3.79 2ytdA9 SER 8 H -0.00 0.06 0.10 -0.55 8.46 8.07 2ytdA9 SER 8 HA -0.00 -0.04 0.35 -0.75 4.49 4.05 2ytdA9 SER 8 HB2 -0.00 0.03 0.04 -0.04 3.95 3.97 2ytdA9 SER 8 HB3 -0.00 -0.00 0.15 -0.04 3.93 4.03 2ytdA9 GLY 9 H 0.00 0.00 0.17 -0.55 8.43 8.06 2ytdA9 GLY 9 HA2 0.01 -0.05 0.30 -0.51 4.01 3.75 2ytdA9 GLY 9 HA3 0.00 0.19 0.87 -0.51 4.01 4.56 2ytdA9 GLU 10 H 0.01 0.11 0.18 -0.55 8.60 8.35 2ytdA9 GLU 10 HA 0.00 0.20 0.85 -0.75 4.29 4.59 2ytdA9 GLU 10 HB2 -0.00 0.06 -0.17 -0.04 2.09 1.93 2ytdA9 GLU 10 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.87 2ytdA9 GLU 10 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 2ytdA9 GLU 10 HG3 -0.01 0.05 -0.02 -0.04 2.34 2.31 2ytdA9 LYS 11 H 0.00 0.23 0.11 -0.55 8.42 8.20 2ytdA9 LYS 11 HA 0.03 0.19 0.96 -0.75 4.32 4.75 2ytdA9 LYS 11 HB2 0.02 0.03 -0.01 -0.04 1.87 1.87 2ytdA9 LYS 11 HB3 0.06 0.05 0.03 -0.04 1.79 1.89 2ytdA9 LYS 11 HG2 0.07 0.02 -0.16 -0.04 1.46 1.35 2ytdA9 LYS 11 HG3 0.02 -0.07 -0.30 -0.04 1.46 1.07 2ytdA9 LYS 11 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.57 2ytdA9 LYS 11 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.54 2ytdA9 LYS 11 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 2ytdA9 LYS 11 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2ytdA9 PRO 12 HA -0.18 0.09 0.44 -0.51 4.44 4.28 2ytdA9 PRO 12 HB2 -1.02 -0.01 -0.00 -0.04 2.28 1.21 2ytdA9 PRO 12 HB3 -0.25 0.03 0.10 -0.04 2.02 1.86 2ytdA9 PRO 12 HG2 0.02 -0.02 0.17 -0.04 2.03 2.15 2ytdA9 PRO 12 HG3 -0.00 0.07 0.14 -0.04 2.03 2.19 2ytdA9 PRO 12 HD2 0.08 0.13 0.27 -0.04 3.68 4.12 2ytdA9 PRO 12 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 2ytdA9 TYR 13 H 0.02 0.18 0.06 -0.55 8.29 8.00 2ytdA9 TYR 13 HA 0.06 0.21 0.87 -0.75 4.56 4.95 2ytdA9 TYR 13 HB2 0.11 0.04 -0.00 -0.04 3.06 3.16 2ytdA9 TYR 13 HB3 0.07 -0.04 0.02 -0.04 2.98 2.99 2ytdA9 TYR 13 HD2 0.12 0.16 -0.11 -0.04 7.15 7.28 2ytdA9 TYR 13 HE2 0.13 0.12 -0.03 -0.04 6.85 7.03 2ytdA9 LYS 14 H 0.16 0.21 0.08 -0.55 8.42 8.32 2ytdA9 LYS 14 HA 0.05 -0.02 0.53 -0.75 4.32 4.13 2ytdA9 LYS 14 HB2 0.03 0.11 -0.43 -0.04 1.87 1.54 2ytdA9 LYS 14 HB3 0.03 0.01 -0.10 -0.04 1.79 1.70 2ytdA9 LYS 14 HG2 -0.01 0.07 -0.22 -0.04 1.46 1.26 2ytdA9 LYS 14 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.28 2ytdA9 LYS 14 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 2ytdA9 LYS 14 HD3 0.01 0.01 -0.16 -0.04 1.68 1.50 2ytdA9 LYS 14 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2ytdA9 LYS 14 HE3 -0.02 0.05 -0.11 -0.04 2.99 2.87 2ytdA9 CYS 15 H 0.04 0.58 0.13 -0.55 8.50 8.70 2ytdA9 CYS 15 HA 0.12 0.10 0.61 -0.75 4.58 4.66 2ytdA9 CYS 15 HB2 0.28 0.09 0.15 -0.04 2.97 3.45 2ytdA9 CYS 15 HB3 0.11 -0.14 0.24 -0.04 2.97 3.14 2ytdA9 SER 16 H 0.05 0.03 0.21 -0.55 8.46 8.21 2ytdA9 SER 16 HA 0.02 0.29 0.82 -0.75 4.49 4.86 2ytdA9 SER 16 HB2 0.02 0.05 -0.00 -0.04 3.95 3.97 2ytdA9 SER 16 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.91 2ytdA9 GLU 17 H -0.06 -0.07 0.14 -0.55 8.60 8.07 2ytdA9 GLU 17 HA -0.12 0.13 0.37 -0.75 4.29 3.91 2ytdA9 GLU 17 HB2 -0.77 -0.17 0.17 -0.04 2.09 1.27 2ytdA9 GLU 17 HB3 -0.77 0.12 0.02 -0.04 1.99 1.32 2ytdA9 GLU 17 HG2 -0.23 -0.10 0.13 -0.04 2.34 2.10 2ytdA9 GLU 17 HG3 -0.63 0.05 0.07 -0.04 2.34 1.79 2ytdA9 CYS 18 H 0.17 -0.12 -0.11 -0.55 8.50 7.89 2ytdA9 CYS 18 HA 0.10 0.26 0.75 -0.75 4.58 4.94 2ytdA9 CYS 18 HB2 0.15 0.07 -0.05 -0.04 2.97 3.10 2ytdA9 CYS 18 HB3 0.35 0.03 -0.03 -0.04 2.97 3.29 2ytdA9 GLY 19 H 0.11 -0.25 -0.24 -0.55 8.43 7.51 2ytdA9 GLY 19 HA2 0.01 0.31 0.13 -0.51 4.01 3.95 2ytdA9 GLY 19 HA3 0.01 0.25 0.78 -0.51 4.01 4.54 2ytdA9 LYS 20 H 0.01 -0.13 0.05 -0.55 8.42 7.80 2ytdA9 LYS 20 HA -0.22 0.24 0.89 -0.75 4.32 4.48 2ytdA9 LYS 20 HB2 -0.14 -0.00 -0.06 -0.04 1.87 1.63 2ytdA9 LYS 20 HB3 -0.55 -0.07 0.01 -0.04 1.79 1.15 2ytdA9 LYS 20 HG2 -0.95 0.07 -0.11 -0.04 1.46 0.43 2ytdA9 LYS 20 HG3 -0.32 0.06 0.03 -0.04 1.46 1.19 2ytdA9 LYS 20 HD2 -0.13 -0.04 -0.06 -0.04 1.69 1.42 2ytdA9 LYS 20 HD3 -0.17 0.01 -0.04 -0.04 1.68 1.44 2ytdA9 LYS 20 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2ytdA9 LYS 20 HE3 -0.09 0.04 -0.06 -0.04 2.99 2.85 2ytdA9 ALA 21 H -0.35 0.23 0.17 -0.55 8.40 7.89 2ytdA9 ALA 21 HA -0.16 0.05 0.86 -0.75 4.34 4.34 2ytdA9 ALA 21 HB3 -0.11 0.07 0.05 -0.04 1.41 1.38 2ytdA9 PHE 22 H 0.08 0.31 0.06 -0.55 8.34 8.24 2ytdA9 PHE 22 HA -0.22 0.20 0.89 -0.75 4.62 4.73 2ytdA9 PHE 22 HB2 -0.06 0.01 0.03 -0.04 3.15 3.08 2ytdA9 PHE 22 HB3 0.01 -0.10 0.11 -0.04 3.06 3.04 2ytdA9 PHE 22 HD2 -0.08 -0.03 -0.08 -0.04 7.28 7.05 2ytdA9 PHE 22 HE2 -0.46 0.02 -0.10 -0.04 7.38 6.80 2ytdA9 PHE 22 HZ -0.60 0.03 -0.12 -0.04 7.32 6.59 2ytdA9 HIS 23 H -0.14 0.17 0.17 -0.55 8.41 8.06 2ytdA9 HIS 23 HA 0.17 0.16 0.57 -0.75 4.63 4.76 2ytdA9 HIS 23 HB2 0.08 -0.02 0.07 -0.04 3.26 3.34 2ytdA9 HIS 23 HB3 0.08 0.05 0.13 -0.04 3.20 3.41 2ytdA9 HIS 23 HD2 0.10 -0.00 0.04 -0.04 6.97 7.07 2ytdA9 HIS 23 HE1 0.02 0.04 -0.04 -0.04 7.75 7.72 2ytdA9 ARG 24 H 0.08 0.04 -0.09 -0.55 8.46 7.94 2ytdA9 ARG 24 HA -0.03 0.28 0.90 -0.75 4.34 4.73 2ytdA9 ARG 24 HB2 -0.35 -0.07 0.00 -0.04 1.90 1.44 2ytdA9 ARG 24 HB3 -0.15 -0.03 0.09 -0.04 1.80 1.66 2ytdA9 ARG 24 HG2 0.02 0.18 -0.14 -0.04 1.67 1.68 2ytdA9 ARG 24 HG3 -0.01 -0.07 -0.24 -0.04 1.67 1.30 2ytdA9 ARG 24 HD2 -0.09 -0.00 -0.00 -0.04 3.22 3.09 2ytdA9 ARG 24 HD3 -0.04 0.07 -0.03 -0.04 3.22 3.18 2ytdA9 HIS 25 H -0.37 0.25 0.14 -0.55 8.41 7.88 2ytdA9 HIS 25 HA -0.74 0.11 0.44 -0.75 4.63 3.68 2ytdA9 HIS 25 HB2 -0.53 0.09 0.11 -0.04 3.26 2.89 2ytdA9 HIS 25 HB3 -0.22 -0.01 0.14 -0.04 3.20 3.06 2ytdA9 HIS 25 HD2 0.13 0.05 -0.01 -0.04 6.97 7.10 2ytdA9 HIS 25 HE1 -0.03 0.05 -0.06 -0.04 7.75 7.68 2ytdA9 THR 26 H -0.07 0.13 -0.02 -0.55 8.28 7.77 2ytdA9 THR 26 HA 0.03 0.09 0.31 -0.75 4.39 4.06 2ytdA9 THR 26 HB -0.04 0.06 0.09 -0.04 4.32 4.39 2ytdA9 THR 26 HG23 -0.21 -0.01 -0.05 -0.04 1.22 0.90 2ytdA9 HIS 27 H -0.21 0.03 -0.69 -0.55 8.41 7.00 2ytdA9 HIS 27 HA -0.30 0.11 0.40 -0.75 4.63 4.09 2ytdA9 HIS 27 HB2 -0.27 0.09 0.11 -0.04 3.26 3.15 2ytdA9 HIS 27 HB3 -0.90 0.05 -0.05 -0.04 3.20 2.26 2ytdA9 HIS 27 HD2 -0.10 0.01 -0.12 -0.04 6.97 6.72 2ytdA9 HIS 27 HE1 0.07 0.04 0.00 -0.04 7.75 7.82 2ytdA9 LEU 28 H -0.45 0.27 0.04 -0.55 8.37 7.68 2ytdA9 LEU 28 HA -0.62 0.02 0.34 -0.75 4.35 3.34 2ytdA9 LEU 28 HB2 0.03 -0.02 0.08 -0.04 1.64 1.68 2ytdA9 LEU 28 HB3 -0.41 0.05 0.17 -0.04 1.64 1.41 2ytdA9 LEU 28 HG -0.06 0.03 -0.25 -0.04 1.64 1.32 2ytdA9 LEU 28 HD13 0.30 -0.01 -0.04 -0.04 0.93 1.15 2ytdA9 LEU 28 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2ytdA9 ASN 29 H -0.40 0.67 -0.20 -0.55 8.53 8.05 2ytdA9 ASN 29 HA -0.12 0.02 0.35 -0.75 4.76 4.26 2ytdA9 ASN 29 HB2 -0.09 -0.05 -0.02 -0.04 2.88 2.68 2ytdA9 ASN 29 HB3 -0.04 0.08 0.06 -0.04 2.79 2.84 2ytdA9 ASN 29 HD21 0.08 -0.05 -0.04 -0.04 7.03 6.98 2ytdA9 ASN 29 HD22 0.04 0.02 -0.05 -0.04 7.74 7.71 2ytdA9 GLU 30 H -0.12 0.50 -0.08 -0.55 8.60 8.35 2ytdA9 GLU 30 HA -0.06 0.05 0.44 -0.75 4.29 3.97 2ytdA9 GLU 30 HB2 -0.09 0.06 0.13 -0.04 2.09 2.15 2ytdA9 GLU 30 HB3 -0.05 -0.03 0.09 -0.04 1.99 1.96 2ytdA9 GLU 30 HG2 -0.04 0.05 0.15 -0.04 2.34 2.46 2ytdA9 GLU 30 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 2ytdA9 HIS 31 H -0.15 0.48 -0.39 -0.55 8.41 7.80 2ytdA9 HIS 31 HA -0.13 0.03 0.45 -0.75 4.63 4.22 2ytdA9 HIS 31 HB2 -0.44 -0.05 -0.01 -0.04 3.26 2.73 2ytdA9 HIS 31 HB3 -0.37 0.10 0.23 -0.04 3.20 3.12 2ytdA9 HIS 31 HD2 0.20 0.02 -0.02 -0.04 6.97 7.11 2ytdA9 HIS 31 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 2ytdA9 ARG 32 H -0.05 0.63 -0.04 -0.55 8.46 8.45 2ytdA9 ARG 32 HA -0.15 -0.07 0.38 -0.75 4.34 3.75 2ytdA9 ARG 32 HB2 -0.02 0.27 0.13 -0.04 1.90 2.24 2ytdA9 ARG 32 HB3 0.02 -0.06 0.08 -0.04 1.80 1.80 2ytdA9 ARG 32 HG2 0.13 -0.11 0.08 -0.04 1.67 1.73 2ytdA9 ARG 32 HG3 0.11 0.12 0.11 -0.04 1.67 1.96 2ytdA9 ARG 32 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.15 2ytdA9 ARG 32 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 2ytdA9 ARG 33 H -0.13 0.26 -1.08 -0.55 8.46 6.96 2ytdA9 ARG 33 HA -0.06 0.00 0.33 -0.75 4.34 3.86 2ytdA9 ARG 33 HB2 -0.09 0.17 0.17 -0.04 1.90 2.10 2ytdA9 ARG 33 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.67 2ytdA9 ARG 33 HG2 -0.06 -0.03 0.13 -0.04 1.67 1.67 2ytdA9 ARG 33 HG3 -0.05 -0.06 0.12 -0.04 1.67 1.63 2ytdA9 ARG 33 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.15 2ytdA9 ARG 33 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.11 2ytdA9 ILE 34 H -0.27 0.50 -0.20 -0.55 8.25 7.73 2ytdA9 ILE 34 HA -0.11 0.08 0.45 -0.75 4.18 3.85 2ytdA9 ILE 34 HB -0.19 -0.03 0.06 -0.04 1.89 1.70 2ytdA9 ILE 34 HG12 -0.68 0.27 0.08 -0.04 1.49 1.12 2ytdA9 ILE 34 HG13 -0.93 0.01 -0.19 -0.04 1.21 0.06 2ytdA9 ILE 34 HG23 -0.13 0.00 0.05 -0.04 0.93 0.81 2ytdA9 ILE 34 HD13 -0.32 -0.04 -0.07 -0.04 0.88 0.41 2ytdA9 HIS 35 H -0.23 0.28 -0.27 -0.55 8.41 7.64 2ytdA9 HIS 35 HA -0.04 0.07 0.61 -0.75 4.63 4.52 2ytdA9 HIS 35 HB2 -0.08 0.08 0.19 -0.04 3.26 3.41 2ytdA9 HIS 35 HB3 -0.03 -0.06 0.04 -0.04 3.20 3.12 2ytdA9 HIS 35 HD2 -0.09 -0.03 0.03 -0.04 6.97 6.84 2ytdA9 HIS 35 HE1 0.03 0.07 -0.13 -0.04 7.75 7.67 2ytdA9 THR 36 H 0.00 0.53 -0.01 -0.55 8.28 8.25 2ytdA9 THR 36 HA 0.02 -0.09 0.44 -0.75 4.39 4.00 2ytdA9 THR 36 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 2ytdA9 THR 36 HG23 -0.01 -0.05 -0.15 -0.04 1.22 0.97 2ytdA9 GLY 37 H 0.02 0.01 0.20 -0.55 8.43 8.11 2ytdA9 GLY 37 HA2 0.05 0.09 0.49 -0.51 4.01 4.13 2ytdA9 GLY 37 HA3 0.04 -0.02 0.35 -0.51 4.01 3.87 2ytdA9 TYR 38 H 0.15 0.05 0.15 -0.55 8.29 8.09 2ytdA9 TYR 38 HA -0.01 0.04 0.34 -0.75 4.56 4.18 2ytdA9 TYR 38 HB2 -0.00 0.01 0.13 -0.04 3.06 3.16 2ytdA9 TYR 38 HB3 -0.00 -0.05 0.08 -0.04 2.98 2.96 2ytdA9 TYR 38 HD2 -0.00 -0.03 -0.11 -0.04 7.15 6.97 2ytdA9 TYR 38 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.68 2ytdA9 ARG 39 H -0.66 0.19 0.20 -0.55 8.46 7.63 2ytdA9 ARG 39 HA -0.26 0.20 0.88 -0.75 4.34 4.41 2ytdA9 ARG 39 HB2 -0.19 0.02 0.08 -0.04 1.90 1.77 2ytdA9 ARG 39 HB3 -0.15 -0.15 0.07 -0.04 1.80 1.52 2ytdA9 ARG 39 HG2 -0.08 0.44 -0.32 -0.04 1.67 1.67 2ytdA9 ARG 39 HG3 -0.07 -0.08 -0.03 -0.04 1.67 1.45 2ytdA9 ARG 39 HD2 -0.08 0.04 0.16 -0.04 3.22 3.31 2ytdA9 ARG 39 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14 2ytdA9 PRO 40 HA -0.14 0.13 0.38 -0.51 4.44 4.30 2ytdA9 PRO 40 HB2 -0.03 -0.00 0.07 -0.04 2.28 2.27 2ytdA9 PRO 40 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 2ytdA9 PRO 40 HG2 -0.06 0.01 -0.00 -0.04 2.03 1.94 2ytdA9 PRO 40 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2ytdA9 PRO 40 HD2 -0.11 0.10 0.23 -0.04 3.68 3.85 2ytdA9 PRO 40 HD3 -0.09 0.17 0.16 -0.04 3.65 3.84 2ytdA9 SER 41 H -0.16 -0.02 -0.75 -0.55 8.46 6.99 2ytdA9 SER 41 HA -0.06 -0.02 0.41 -0.75 4.49 4.07 2ytdA9 SER 41 HB2 -0.07 -0.04 0.06 -0.04 3.95 3.86 2ytdA9 SER 41 HB3 -0.09 0.04 0.13 -0.04 3.93 3.98 2ytdA9 GLY 42 H -0.03 0.17 0.28 -0.55 8.43 8.30 2ytdA9 GLY 42 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.82 2ytdA9 GLY 42 HA3 -0.02 0.20 0.82 -0.51 4.01 4.50 2ytdA9 PRO 43 HA 0.02 0.03 0.46 -0.51 4.44 4.44 2ytdA9 PRO 43 HB2 0.01 0.02 0.02 -0.04 2.28 2.30 2ytdA9 PRO 43 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 2ytdA9 PRO 43 HG2 0.01 0.04 0.17 -0.04 2.03 2.21 2ytdA9 PRO 43 HG3 0.00 0.02 0.10 -0.04 2.03 2.12 2ytdA9 PRO 43 HD2 -0.00 0.12 0.21 -0.04 3.68 3.97 2ytdA9 PRO 43 HD3 -0.00 0.08 0.19 -0.04 3.65 3.87 2ytdA9 SER 44 H 0.05 0.17 0.13 -0.55 8.46 8.26 2ytdA9 SER 44 HA 0.05 0.17 0.92 -0.75 4.49 4.88 2ytdA9 SER 44 HB2 0.14 0.13 -0.11 -0.04 3.95 4.08 2ytdA9 SER 44 HB3 0.16 -0.04 0.19 -0.04 3.93 4.21 2ytdA9 SER 45 H 0.02 0.34 0.05 -0.55 8.46 8.32 2ytdA9 SER 45 HA 0.01 0.11 0.43 -0.75 4.49 4.28 2ytdA9 SER 45 HB2 0.02 0.16 -0.25 -0.04 3.95 3.83 2ytdA9 SER 45 HB3 0.01 -0.03 -0.15 -0.04 3.93 3.73 2ytdA9 GLY 46 H 0.00 0.16 0.05 -0.55 8.43 8.09 2ytdA9 GLY 46 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 2ytdA9 GLY 46 HA3 0.00 0.20 0.47 -0.51 4.01 4.17